2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone

C21H16BrIO2 — CID 87457053

IUPAC2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone
SMILESO=C(c1ccccc1)C(Br)c1ccc(I)c(OCc2ccccc2)c1
InChIInChI=1S/C21H16BrIO2/c22-20(21(24)16-9-5-2-6-10-16)17-11-12-18(23)19(13-17)25-14-15-7-3-1-4-8-15/h1-13,20H,14H2
InChIKeyVNZAGDJTQKLNLU-UHFFFAOYSA-N
MW507.17 g/mol
LogP6.19
Rot. Bonds6

About 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone

2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone (PubChem CID 87457053) has the molecular formula C21H16BrIO2 and a molecular weight of 507.17 g/mol. Its IUPAC name is 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone.

Molecular Properties

Compound Name2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone
PubChem CID87457053
Molecular FormulaC21H16BrIO2
Molecular Weight507.17 g/mol
Exact Mass505.94
IUPAC Name2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone
SMILESO=C(c1ccccc1)C(Br)c1ccc(I)c(OCc2ccccc2)c1
InChIInChI=1S/C21H16BrIO2/c22-20(21(24)16-9-5-2-6-10-16)17-11-12-18(23)19(13-17)25-14-15-7-3-1-4-8-15/h1-13,20H,14H2
InChIKeyVNZAGDJTQKLNLU-UHFFFAOYSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.17
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-iodo-2-phenylmethoxybenzene
CID 73333847
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
3-[(3-bromophenyl)methoxy]-4-iodobenzoic acid
CID 114103542
(2R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-bromobutan-1-one
CID 93481400
1-iodo-4-methyl-2-phenylmethoxybenzene
CID 134208884
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
1,4-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-2,5-diiodobenzene
CID 101408465
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
4-iodo-3-(pyridin-3-ylmethoxy)benzoic acid
CID 114103651
(2S)-2-benzamido-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 54568424
[acetyloxy-(4-methoxy-3-phenylmethoxyphenyl)methyl] acetate
CID 101183057
2-bromo-2-nitro-1-(4-phenylmethoxyphenyl)ethanone
CID 174909908

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone?
The IUPAC name of 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone (CID 87457053) is 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone.
What is the SMILES notation for 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone?
The canonical SMILES for 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone is O=C(c1ccccc1)C(Br)c1ccc(I)c(OCc2ccccc2)c1.
What is the InChIKey of 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone?
The InChIKey is VNZAGDJTQKLNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrIO2/c22-20(21(24)16-9-5-2-6-10-16)17-11-12-18(23)19(13-17)25-14-15-7-3-1-4-8-15/h1-13,20H,14H2.
What are the key properties of 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone?
2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone has a molecular weight of 507.17 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-iodo-3-phenylmethoxyphenyl)-1-phenylethanone is sourced from PubChem (CID 87457053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).